2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole

C14H16BrN3S — CID 79399859

IUPAC2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole
SMILESBrc1csc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C14H16BrN3S/c15-13-11-19-14(16-13)18-8-6-17(7-9-18)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyJKDALQPDGQGRCL-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.23
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole

2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole (PubChem CID 79399859) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole
PubChem CID79399859
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole
SMILESBrc1csc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C14H16BrN3S/c15-13-11-19-14(16-13)18-8-6-17(7-9-18)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyJKDALQPDGQGRCL-UHFFFAOYSA-N
XLogP3.23
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole
CID 79398939
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 1447329
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 50964149
(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
CID 100599650
2-(4-benzylpiperazin-1-yl)-4,6-dichloro-1,3,5-triazine
CID 60726999
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 50952783
2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
CID 90601922
2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 133365872
4-(4-benzylpiperazin-1-yl)-2-phenylquinazoline
CID 1191881
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole (CID 79399859) is 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole is Brc1csc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole?
The InChIKey is JKDALQPDGQGRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c15-13-11-19-14(16-13)18-8-6-17(7-9-18)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole?
2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole has a molecular weight of 338.27 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole is sourced from PubChem (CID 79399859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).